N-({2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]phenyl}methyl)propanamide

• ChemBase ID: 624488
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: c12c(c3c(CNC(=O)CC)cccc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1ccccc1CNC(=O)CC
• InChI: InChI=1S/C19H21ClN2O2/c1-2-18(23)22-11-12-5-3-4-6-16(12)17-9-14(20)7-13-8-15(10-21)24-19(13)17/h3-7,9,15H,2,8,10-11,21H2,1H3,(H,22,23)
• InChIKey: HVBYLJQZVIVLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]phenyl}methyl)propanamide
• IUPAC Traditional name: N-({2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]phenyl}methyl)propanamide
• Synonyms: N-{2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]benzyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04917635
• LogD (pH = 7.4): 1.1345066
• Log P: 3.0146673
• Molar Refractivity: 95.9359 cm^3
• Polarizability: 38.62678 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.68
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5